2-(2-cyclopentylpyrimidin-5-yl)-7-methyl-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 456750
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)C1CCCC1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCCC1)c1cnc(nc1)C1CCCC1
• InChI: InChI=1S/C24H26N4O/c1-16-8-9-19-20(24(29)28-10-4-5-11-28)13-21(27-22(19)12-16)18-14-25-23(26-15-18)17-6-2-3-7-17/h8-9,12-15,17H,2-7,10-11H2,1H3
• InChIKey: JMNBTLJUXCAWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopentylpyrimidin-5-yl)-7-methyl-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-(2-cyclopentylpyrimidin-5-yl)-7-methyl-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 2-(2-cyclopentylpyrimidin-5-yl)-7-methyl-4-(pyrrolidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4322805
• LogD (pH = 7.4): 4.432407
• Log P: 4.4324083
• 摩尔折射率: 114.0874 cm^3
• 极化性: 45.8037 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.28
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3